4-amino-2-[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoic acid

C17H30N6O7 — CID 18501404

IUPAC4-amino-2-[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoic acid
SMILESCCC(C)C(N)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C17H30N6O7/c1-4-7(2)13(20)16(28)22-9(5-11(18)24)15(27)21-8(3)14(26)23-10(17(29)30)6-12(19)25/h7-10,13H,4-6,20H2,1-3H3,(H2,18,24)(H2,19,25)(H,21,27)(H,22,28)(H,23,26)(H,29,30)
InChIKeyKPPHAWKPLHBMFS-UHFFFAOYSA-N
MW430.46 g/mol
LogP-3.33
Rot. Bonds13

About 4-amino-2-[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoic acid

4-amino-2-[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoic acid (PubChem CID 18501404) has the molecular formula C17H30N6O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is 4-amino-2-[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoic acid
PubChem CID18501404
Molecular FormulaC17H30N6O7
Molecular Weight430.46 g/mol
Exact Mass430.22
IUPAC Name4-amino-2-[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoic acid
SMILESCCC(C)C(N)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C17H30N6O7/c1-4-7(2)13(20)16(28)22-9(5-11(18)24)15(27)21-8(3)14(26)23-10(17(29)30)6-12(19)25/h7-10,13H,4-6,20H2,1-3H3,(H2,18,24)(H2,19,25)(H,21,27)(H,22,28)(H,23,26)(H,29,30)
InChIKeyKPPHAWKPLHBMFS-UHFFFAOYSA-N
XLogP-3.33
TPSA236.80 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 5-3.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid
CID 18500607
4-amino-2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
CID 18500686
5-amino-2-[[4-amino-2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 18500650
2-[[4-amino-2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18500653
4-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 18502244
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 175944133
(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 11393415
2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18501705
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]propanoylamino]butanedioic acid
CID 18502605
2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 18295442
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18501865
2-[[5-amino-2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 18501522

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoic acid (CID 18501404) is 4-amino-2-[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoic acid is CCC(C)C(N)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoic acid?
The InChIKey is KPPHAWKPLHBMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O7/c1-4-7(2)13(20)16(28)22-9(5-11(18)24)15(27)21-8(3)14(26)23-10(17(29)30)6-12(19)25/h7-10,13H,4-6,20H2,1-3H3,(H2,18,24)(H2,19,25)(H,21,27)(H,22,28)(H,23,26)(H,29,30).
What are the key properties of 4-amino-2-[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoic acid?
4-amino-2-[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoic acid has a molecular weight of 430.46 g/mol, XLogP of -3.33, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 18501404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).